4-fluoro-N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide

• ChemBase编号: 559009
• 分子式: C21H22F4N2O
• 平均质量: 394.4057928
• 单一同位素质量: 394.16682621
• SMILES: C(c1cc(CN2CC(CNC(=O)c3ccc(cc3)F)CCC2)ccc1)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22F4N2O/c22-19-8-6-17(7-9-19)20(28)26-12-16-4-2-10-27(14-16)13-15-3-1-5-18(11-15)21(23,24)25/h1,3,5-9,11,16H,2,4,10,12-14H2,(H,26,28)
• InChIKey: SQQLFJADLXKMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• IUPAC传统名: 4-fluoro-N-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]benzamide
• 别名: 4-fluoro-N-({1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.762903
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.069839
• LogD (pH = 7.4): 3.7944708
• Log P: 4.3215494
• 摩尔折射率: 101.0061 cm^3
• 极化性: 37.153763 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.55
• LOG S: -5.4
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5